Reaction analysis method based on molecular dynamics and related product

By using molecular dynamics methods to obtain and analyze the elemental composition characteristics of molecular units, the problem of difficulty in distinguishing the origin of atoms of the same element has been solved, enabling detailed analysis and data support of the reaction process.

CN122090974APending Publication Date: 2026-05-26NORTH CHINA ELECTRIC POWER UNIV
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
NORTH CHINA ELECTRIC POWER UNIV
Filing Date
2026-02-10
Publication Date
2026-05-26

AI Technical Summary

Technical Problem

Existing molecular dynamics-based reaction analysis methods struggle to distinguish the different initial sources of atoms of the same element in complex reaction systems, making it impossible to analyze the differences in the contributions of different reactants to product formation.

Method used

By acquiring the initial structure file and bonding information trajectory file generated by molecular dynamics simulation, the internal elemental composition characteristics of molecular units are determined based on atomic bonding information, and the correspondence between atom numbers and molecular units is constructed to achieve stable identification and differentiation of atoms of any element.

Benefits of technology

It achieves stable identification and differentiation of atoms of any element, can identify bonding and breaking events step by step, statistically analyze reaction participation, dynamically reconstruct molecular units, and construct reaction pathway topology networks, providing systematic data support for reaction mechanism research.

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Abstract

The invention discloses a reaction analysis method based on molecular dynamics and a related product. The method comprises the following steps: acquiring an initial structure file and a keying information track file which are generated by simulating a target system through molecular dynamics; determining molecular units and internal element composition characteristics of each molecular unit according to atomic bonding information corresponding to the initial time step, and determining initial reactants corresponding to each molecular unit according to a preset molecular criterion based on the internal element composition characteristics of each molecular unit; and for any atom, determining an atom number corresponding to the atom and a molecular unit to which the atom belongs, and constructing a corresponding relationship between the atom number and the molecular unit so as to analyze the reaction in the target system according to the corresponding relationship. By performing source marking on target atoms from different recognizable molecules at the simulation initial moment, stable recognition and distinguishing of any element atom source are realized.
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